3-(2,2-dimethyloxan-4-yl)-4-methylpentanoic acid

• ChemBase ID: 197786
• Molecular Formular: C13H24O3
• Molecular Mass: 228.32786
• Monoisotopic Mass: 228.17254463
• SMILES: C(C1CC(OCC1)(C)C)(CC(=O)O)C(C)C
• Canonical SMILES: OC(=O)CC(C1CCOC(C1)(C)C)C(C)C
• InChI: InChI=1S/C13H24O3/c1-9(2)11(7-12(14)15)10-5-6-16-13(3,4)8-10/h9-11H,5-8H2,1-4H3,(H,14,15)
• InChIKey: BBWMQSIVQSDBJA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2,2-dimethyloxan-4-yl)-4-methylpentanoic acid
• IUPAC Traditional name: 3-(2,2-dimethyloxan-4-yl)-4-methylpentanoic acid

Database IDs

• PubChem SID: 164253696
• PubChem CID: 3732844

CALCULATED PROPERTIES

• Acid pKa: 4.944994
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.8853056
• LogD (pH = 7.4): 0.12518914
• Log P: 2.546589
• Molar Refractivity: 63.3257 cm^3
• Polarizability: 25.152695 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: 2 Diastereomers
• Classification: Derivatives & analogs of Natural Compounds